Python package for generating Markov state models
☆17Mar 13, 2026Updated last week
Alternatives and similar repositories for MasterMSM
Users that are interested in MasterMSM are comparing it to the libraries listed below
Sorting:
- Tools for estimating and analyzing Markov state models☆41Aug 15, 2022Updated 3 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆56Oct 31, 2025Updated 4 months ago
- A software package to identify and locate knots in polymers☆14Nov 20, 2022Updated 3 years ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- Program for simulating time evolution in quantum systems using the MCTDHF method.☆17Nov 26, 2017Updated 8 years ago
- A molecule viewer with cavity computation☆17May 21, 2025Updated 10 months ago
- BoFiN HEOM Python version.☆17Aug 28, 2023Updated 2 years ago
- Scripts for using pymol together with quantum chemistry programs☆17Nov 7, 2023Updated 2 years ago
- Julia package to compute the result of expm(t*A)*v when A is a sparse matrix, without computing expm(t*A).☆22Jan 20, 2019Updated 7 years ago
- Deep Learning Library for R☆12May 6, 2018Updated 7 years ago
- Chemical perception tree automated exploration tool.☆20Aug 14, 2018Updated 7 years ago
- Code I have written for course: Statistical Mechanics and Computations☆27Sep 1, 2025Updated 6 months ago
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆25Sep 29, 2025Updated 5 months ago
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆15Oct 31, 2014Updated 11 years ago
- Differentiable simulation of superconducting quantum processors.☆33Feb 28, 2026Updated 3 weeks ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆37Mar 11, 2026Updated last week
- A software suite for automatic treatment, analysis and plotting of large and multivariable datasets of bioNMR peaklists.☆11Apr 17, 2020Updated 5 years ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 4 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆46Jan 27, 2022Updated 4 years ago
- Clustering tool for biomolecular structural ensembles and data in general.☆10Aug 24, 2020Updated 5 years ago
- CArbohydrate-Protein Site IdentiFier☆15Aug 22, 2023Updated 2 years ago
- A tutorial code to perform Monte Carlo simulations of patchy particles☆12Dec 1, 2025Updated 3 months ago
- ☆28Sep 30, 2022Updated 3 years ago
- Markov State Models on the Muller potential: a MSMBuilder Tutorial☆12Mar 18, 2013Updated 13 years ago
- This a toolkit repository to read, and analysis ab initio molecular dynamics simulations☆11Apr 11, 2021Updated 4 years ago
- A Python module for reading, writing, and manipulating NMR-STAR files.☆29Feb 8, 2026Updated last month
- A dark Vim/Neovim color scheme with rich colors on a deep black background.☆22Sep 9, 2021Updated 4 years ago
- ☆10Dec 4, 2021Updated 4 years ago
- Calculate allowed interactions in QED☆10Nov 2, 2022Updated 3 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Aug 28, 2018Updated 7 years ago
- RNA Multiple Sequence Alignment☆50Jul 20, 2023Updated 2 years ago
- Feynman's variational path-integral model for the Fröhlich polaron. Calculates temperature dependent polaron mobilities, and other polaro…☆32Mar 4, 2026Updated 2 weeks ago
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- ☆10Feb 18, 2020Updated 6 years ago
- Coarse-graining potentials from atomistic references made easy☆26Sep 27, 2021Updated 4 years ago
- Docking benchmark 5 - cleaned and ready to use for HADDOCK☆14Nov 17, 2025Updated 4 months ago
- Matrix product states (MPS) based density matrix renormalization group (DMRG)☆27Jul 6, 2023Updated 2 years ago
- Method for constructing embeddings of GO terms.☆14Nov 25, 2021Updated 4 years ago